CID 3001151

181305-25-9

Structural Information

Molecular Formula
C16H16BrF2N3OS
SMILES
COCC1=C(C(=C(C=C1)F)CCNC(=S)NC2=NC=C(C=C2)Br)F
InChI
InChI=1S/C16H16BrF2N3OS/c1-23-9-10-2-4-13(18)12(15(10)19)6-7-20-16(24)22-14-5-3-11(17)8-21-14/h2-5,8H,6-7,9H2,1H3,(H2,20,21,22,24)
InChIKey
NPVRMVYEJWRPDK-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-[2,6-difluoro-3-(methoxymethyl)phenyl]ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

415.01654 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.02382 177.1
[M+Na]+ 438.00576 187.7
[M-H]- 414.00926 182.4
[M+NH4]+ 433.05036 190.6
[M+K]+ 453.97970 172.6
[M+H-H2O]+ 398.01380 172.4
[M+HCOO]- 460.01474 191.3
[M+CH3COO]- 474.03039 222.5
[M+Na-2H]- 435.99121 179.0
[M]+ 415.01599 195.9
[M]- 415.01709 195.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.